Geometry & MOs

Info

ID:

328381

PubChem CID:

126705217

Reduced:

NO3C29H29 (1)

Stoich.:

AB3C29D29 (1)

Weight, g/mol:

427.178358

ΔHf, kcal/mol:

-58.82

Dipole, Da:

5.79

IP(EA), eV:

 -9.17(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4R)-8-[[1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2CCCC3=C2C(=C(C=C3)COC4=NC=C5[C@H]6[C@H]([C@@H]6C(=O)O)CC5=C4)C

DOS

IR

Vibrations